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Keywords = calcination condition

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23 pages, 7174 KiB  
Article
Enhancing Wastewater Treatment Through Python ANN-Guided Optimization of Photocatalysis with Boron-Doped ZnO Synthesized via Mechanochemical Route
by Vladan Nedelkovski, Milan Radovanović, Dragana Medić, Sonja Stanković, Iosif Hulka, Dejan Tanikić and Milan Antonijević
Processes 2025, 13(7), 2240; https://doi.org/10.3390/pr13072240 - 14 Jul 2025
Viewed by 292
Abstract
This study explores the enhanced photocatalytic performance of boron-doped zinc oxide (ZnO) nanoparticles synthesized via a scalable mechanochemical route. Utilizing X-ray diffraction (XRD) and scanning electron microscopy with energy-dispersive spectroscopy (SEM-EDS), the structural and morphological properties of these nanoparticles were assessed. Specifically, nanoparticles [...] Read more.
This study explores the enhanced photocatalytic performance of boron-doped zinc oxide (ZnO) nanoparticles synthesized via a scalable mechanochemical route. Utilizing X-ray diffraction (XRD) and scanning electron microscopy with energy-dispersive spectroscopy (SEM-EDS), the structural and morphological properties of these nanoparticles were assessed. Specifically, nanoparticles with 1 wt%, 2.5 wt%, and 5 wt% boron doping were analyzed after calcination at temperatures of 500 °C, 600 °C, and 700 °C. The obtained results indicate that 1 wt% B-ZnO nanoparticles calcined at 700 °C show superior photocatalytic efficiency of 99.94% methyl orange degradation under UVA light—a significant improvement over undoped ZnO. Furthermore, the study introduces a predictive model using the artificial neural network (ANN) technique, developed in Python, which effectively forecasts photocatalytic performance based on experimental conditions with R2 = 0.9810. This could further enhance wastewater treatment processes, such as heterogeneous photocatalysis, through ANN-guided optimization. Full article
(This article belongs to the Special Issue Metal Oxides and Their Composites for Photocatalytic Degradation)
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17 pages, 4195 KiB  
Article
Rapid Synthesis of Highly Crystalline ZnO Nanostructures: Comparative Evaluation of Two Alternative Routes
by Emely V. Ruiz-Duarte, Juan P. Molina-Jiménez, Duber A. Avila, Cesar O. Torres and Sindi D. Horta-Piñeres
Crystals 2025, 15(7), 640; https://doi.org/10.3390/cryst15070640 - 11 Jul 2025
Viewed by 219
Abstract
Zinc oxide (ZnO) is a wide bandgap semiconductor of great scientific and technological interest due to its high exciton binding energy and outstanding structural and optical properties, making it an ideal material for applications in optoelectronics, sensors, and photocatalysis. This study presents the [...] Read more.
Zinc oxide (ZnO) is a wide bandgap semiconductor of great scientific and technological interest due to its high exciton binding energy and outstanding structural and optical properties, making it an ideal material for applications in optoelectronics, sensors, and photocatalysis. This study presents the rapid synthesis of highly crystalline ZnO nanostructures using two alternative routes: (1) direct thermal decomposition of zinc acetate and (2) a physical-green route assisted by Mangifera indica extract. Both routes were subjected to identical calcination thermal conditions (400 °C for 2 h), allowing for an objective comparison of their effects on structural, vibrational, morphological, and optical characteristics. X-ray diffraction analyses confirmed the formation of a pure hexagonal wurtzite phase in both samples, highlighting a higher crystallinity index (91.6%) and a larger crystallite size (35 nm) in the sample synthesized using the physical-green route. Raman and FTIR spectra supported these findings, revealing greater structural order. Electron microscopy showed significant morphological differences, and UV-Vis analysis showed a red shift in the absorption peak, associated with a decrease in the optical bandgap (from 3.34 eV to 2.97 eV). These results demonstrate that the physical-green route promotes significant improvements in the structural and functional properties of ZnO, without requiring changes in processing temperature or the use of additional chemicals. Full article
(This article belongs to the Special Issue Synthesis and Characterization of Oxide Nanoparticles)
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19 pages, 2778 KiB  
Article
Carbonized Rice Husk Canal Filters for Air Purification
by Marat Tulepov, Zhanar Kudyarova, Zhanat Myshyrova, Larissa R. Sassykova, Yessengeldi Mussatay, Kuanysh Umbetkaliev, Alibek Mutushev, Dauren Baiseitov, Ruimao Hua and Dauren Mukhanov
Processes 2025, 13(7), 2164; https://doi.org/10.3390/pr13072164 - 7 Jul 2025
Viewed by 336
Abstract
Air purification is a key process aimed at removing harmful impurities and providing a safe and comfortable environment for human life and work. This study presents the results of an investigation into the composition, textural, and sorption properties of a multichannel carbon filtering [...] Read more.
Air purification is a key process aimed at removing harmful impurities and providing a safe and comfortable environment for human life and work. This study presents the results of an investigation into the composition, textural, and sorption properties of a multichannel carbon filtering material developed for air purification from biological (infectious) contaminants. The filtering block has a cylindrical shape and is manufactured by extrusion of a plastic composition based on carbonized rice husk with the addition of binding agents, followed by staged thermal treatment (calcination, activation, and demineralization). The filter’s effectiveness is based on the inactivation of pathogenic microorganisms as the air passes through the porous surface of the sorbent, which is modified with broad-spectrum antiseptic agents (active against bacteria, bacilli, fungi, and protozoa). X-ray diffraction analysis revealed the presence of amorphous carbon in a tubostratic structure, with a predominance of sp- and sp2-hybridized carbon atoms not incorporated into regular graphene lattices. IR spectroscopy demonstrated the presence of reactive functional groups characteristic of the developed porous structure of the material, which is capable of selective sorption of antiseptic molecules. SEM surface analysis revealed an amorphous texture with a loose structure and elements in the form of spherical semi-ring formations formed by overlapping carbon plates. An experimental setup was also developed using cylindrical multichannel carbon blocks with a diameter of 48 mm, a length of 120 mm, and 100–120 longitudinal channels with a cross-section of 1 mm2. The obtained results confirm the potential of the proposed material for use in air purification and disinfection systems under conditions of elevated biological risk. Full article
(This article belongs to the Section Environmental and Green Processes)
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29 pages, 7438 KiB  
Article
Comparison of High-Efficiency MgO/Na2CO3 and MgO/K2CO3 as Heterogeneous Solid Base Catalysts for Biodiesel Production from Soybean Oil
by Xiangyang Li, Xunxiang Jia, Weiji Li, Shufan Jia, Siwei Zhang, Jiliang Song and Jiao Wang
Molecules 2025, 30(13), 2876; https://doi.org/10.3390/molecules30132876 - 7 Jul 2025
Viewed by 331
Abstract
As a renewable alternative to fossil fuels, the industrial production of biodiesel urgently requires the development of efficient and recyclable solid base catalysts. In this study, the physicochemical properties and catalytic performance differences between MgO/Na2CO3 and MgO/K2CO3 [...] Read more.
As a renewable alternative to fossil fuels, the industrial production of biodiesel urgently requires the development of efficient and recyclable solid base catalysts. In this study, the physicochemical properties and catalytic performance differences between MgO/Na2CO3 and MgO/K2CO3 catalysts were systematically compared using soybean oil as the raw material. By regulating the calcination temperature (500–700 °C), alcohol-to-oil ratio (3:1–24:1), and metal carbonate loading (10–50%), combined with N2 adsorption–desorption, CO2-TPD, XRD, SEM-EDS, and cycling experiments, the regulatory mechanisms of the ionic radius differences between sodium and potassium on the catalyst structure and performance were revealed. The results showed that MgO/Na2CO3-600 °C achieved a FAME yield of 97.5% under optimal conditions, which was 1.7% higher than MgO/K2CO3-600 °C (95.8%); this was attributed to its higher specific surface area (148.6 m2/g vs. 126.3 m2/g), homogeneous mesoporous structure, and strong basic site density. In addition, the cycle stability of MgO/K2CO3 was significantly lower, retaining only 65.2% of the yield after five cycles, while that of MgO/Na2CO3 was 88.2%. This stability difference stems from the disparity in their solubility in the reaction system. K2CO3 has a higher solubility in methanol (3.25 g/100 g at 60 °C compared to 1.15 g/100 g for Na2CO3), which is also reflected in the ion leaching rate (27.7% for K+ versus 18.9% for Na+). This study confirms that Na+ incorporation into the MgO lattice can optimize the distribution of active sites. Although K+ surface enrichment can enhance structural stability, the higher leaching rate leads to a rapid decline in catalyst activity, providing a theoretical basis for balancing catalyst activity and durability in sustainable biodiesel production. Full article
(This article belongs to the Special Issue Catalytic Green Reductions and Oxidations, 2nd Edition)
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15 pages, 3237 KiB  
Article
A Simple Fabrication of Tourmaline-Supported Ni-NiAl2O4 Nanocomposites for Enhanced Methane Dry Reforming Activity
by Jin Wang, Xianku Wang, Pengfei Zhou, Liang Bian and Fei Wang
Catalysts 2025, 15(7), 658; https://doi.org/10.3390/catal15070658 - 6 Jul 2025
Viewed by 351
Abstract
Ni-based catalysts have been widely used in catalytic reactions by researchers due to their advantages such as abundant resources, high catalytic activity and lower prices than precious metals. However, the problems of easy agglomeration and poor dispersion of Ni-based catalysts have hindered their [...] Read more.
Ni-based catalysts have been widely used in catalytic reactions by researchers due to their advantages such as abundant resources, high catalytic activity and lower prices than precious metals. However, the problems of easy agglomeration and poor dispersion of Ni-based catalysts have hindered their large-scale application. Therefore, it is necessary to select a suitable preparation method to reduce the agglomeration of the catalyst and improve its dispersion. In this paper, the Ni-NiAl2O4/tourmaline composite material was prepared by using the microwave hydrothermal reduction method. The most favorable conditions for preparing NiAl2O4/tourmaline are as follows: using TEOA as the additive, the microwave hydrothermal temperature is 220 °C, the calcination temperature is 800 °C, and the addition amount of tourmaline is 7.4 wt.%. NiAl2O4 has a good dispersion over the surface of tourmaline support and the optimal NiAl2O4/tourmaline catalyst exhibits a specific surface area of 106.5 m2/g. Metallic nickel was reduced at 650 °C to further obtain Ni-NiAl2O4/tourmaline composites. Finally, the Ni-NiAl2O4/tourmaline composites showed significantly improved catalytic dry reforming of methane (DRM) activity compared to Ni-NiAl2O4 sample under low-temperature conditions (500–600 °C), meaning that the tourmaline carrier could effectively optimize the low-temperature catalytic performance of Ni-NiAl2O4. Full article
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24 pages, 4363 KiB  
Article
Ni Supported on Pr-Doped Ceria as Catalysts for Dry Reforming of Methane
by Antonella R. Ponseggi, Amanda de C. P. Guimarães, Renata O. da Fonseca, Raimundo C. Rabelo-Neto, Yutao Xing, Andressa A. A. Silva, Fábio B. Noronha and Lisiane V. Mattos
Processes 2025, 13(7), 2119; https://doi.org/10.3390/pr13072119 - 3 Jul 2025
Viewed by 403
Abstract
The use of CH4 and CO2 as fuels in direct internal reforming solid oxide fuel cells (DIR-SOFCs) is a promising strategy for efficient power generation with reduced greenhouse gas emissions. In this study, Ni catalysts supported on Ce–Pr mixed oxides with [...] Read more.
The use of CH4 and CO2 as fuels in direct internal reforming solid oxide fuel cells (DIR-SOFCs) is a promising strategy for efficient power generation with reduced greenhouse gas emissions. In this study, Ni catalysts supported on Ce–Pr mixed oxides with varying Pr contents (0–80 mol%) were synthesized, calcined at 1200 °C, and tested for dry reforming of methane (DRM), aiming at their application as catalytic layers in SOFC anodes. Physicochemical characterization (XRD, TPR, TEM) showed that increasing Pr loading enhances catalyst reducibility and promotes the formation of the Pr2NiO4 phase, which contributes to the generation of smaller Ni0 particles after reduction. Catalytic tests revealed that all samples exhibited low-carbon deposition, attributed to the large Ni crystallites. The catalyst with 80 mol% Pr showed the best performance, achieving the highest CH4 conversion (72%), a H2/CO molar ratio of 0.89, and improved stability. These findings suggest that Ni/Ce0.2Pr0.8 could be a promising candidate for use as a catalyst layer of anodes in DIR-SOFC anodes. Although electrochemical data are not yet available, future work will evaluate the catalyst’s performance and durability under SOFC-relevant conditions. Full article
(This article belongs to the Special Issue Advances in Synthesis and Applications of Supported Nanocatalysts)
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14 pages, 2384 KiB  
Article
Analysis of Influencing Factors in the Preparation Process of Solid Waste-Based Ternesite Sulphoaluminate Cement
by Dunlei Su, Xin Liu, Haojian Tang, Yani Hao, Jiahui Wang, Dejin Xing, Hongxing Liu, Mingxin Yang and Weiyi Kong
Coatings 2025, 15(7), 773; https://doi.org/10.3390/coatings15070773 - 30 Jun 2025
Viewed by 233
Abstract
Based on a novel ternesite sulphoaluminate cement (NTSAC), the effects of various influencing factors on the calcination of clinker were studied, including mineral composition of clinker, grinding fineness of raw materials, molding technology of samples, and cooling methods of clinker. The research was [...] Read more.
Based on a novel ternesite sulphoaluminate cement (NTSAC), the effects of various influencing factors on the calcination of clinker were studied, including mineral composition of clinker, grinding fineness of raw materials, molding technology of samples, and cooling methods of clinker. The research was carried out by taking the calcination system and mineral content of clinker as evaluation indexes, and using RSM and QXRD as analytical means. The results indicate that the optimal calcination temperature of clinker varies with the design mineral composition, while the holding time remains basically unchanged. Clinker with high CaSO4 content has a relatively lower calcination temperature. The use of a calcination system of 1175 °C-49 min can control the mineral content error of the cement below 15%. Moreover, the molding pressure, molding methods, grinding fineness of raw materials, and cooling methods of clinker have significant effects on the clinker preparation to varying degrees, with the order of influence from high to low being molding methods, grinding fineness of raw materials, molding pressure, and cooling methods of clinker. Within the range of experimental parameters, the better preparation conditions are compression molding (molding method), 15 MPa (molding pressure), and 20 μm (grinding fineness). The above research conclusions provide reference data for cement preparation in the laboratory, offering useful guidance for developing novel types of cement. Full article
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19 pages, 5729 KiB  
Article
Highly Engineered Cr-In/H-SSZ-39 Catalyst for Enhanced Performance in CH4-SCR of NOx
by Jiuhu Zhao, Jingjing Jiang, Guanyu Chen, Meng Wang, Xiaoyuan Zuo, Yanjiao Bi and Rongshu Zhu
Molecules 2025, 30(13), 2691; https://doi.org/10.3390/molecules30132691 - 21 Jun 2025
Viewed by 327
Abstract
The selective catalytic reduction of NOx with CH4 (CH4-SCR) holds the potential to simultaneously abate harmful NOx and CH4 greenhouse gases. In this study, a series of bimetallic M-In/H-SSZ-39 catalysts (where M represents Cr, Co, Ce, and [...] Read more.
The selective catalytic reduction of NOx with CH4 (CH4-SCR) holds the potential to simultaneously abate harmful NOx and CH4 greenhouse gases. In this study, a series of bimetallic M-In/H-SSZ-39 catalysts (where M represents Cr, Co, Ce, and Fe) were prepared via an ion exchange method and subsequently evaluated for their CH4-SCR activity. The influences of the preparation parameters, including the metal ion concentration and calcination temperature, as well as the operating conditions, such as the CH4/NO ratio, O2 concentration, water vapor content, and gas hourly space velocity (GHSV), on the catalytic activity of the optimal Cr-In/H-SSZ-39 catalyst were meticulously examined. The results revealed that the Cr-In/H-SSZ-39 catalyst exhibited peak CH4-SCR catalytic performance when the Cr(NO3)3 concentration was 0.0075 M, the In(NO3)3 concentration was 0.066 M, and the calcination temperature was 500 °C. Under optimal operating conditions, namely GHSV of 10,000 h−1, 400 ppm NO, 800 ppm CH4, 15 vol% O2, and 6 vol% H2O, the NOx conversion rate reached 93.4%. To shed light on the excellent performance of Cr-In/H-SSZ-39 under humid conditions, a comparative analysis of the crystalline phase, chemical composition, pore structure, surface chemical state, surface acidity, and redox properties of Cr-In/H-SSZ-39 and In/H-SSZ-39 was conducted. The characterization results indicated that the incorporation of Cr into In/H-SSZ-39 enhanced its acidity and also facilitated the generation of InO+ active species, which promoted the oxidation of NO and the activation of CH4, respectively. A synergistic effect was observed between Cr and In species, which significantly improved the redox properties of the catalyst. Consequently, the activated CH4 could further interact with InO+ to produce carbon-containing intermediates such as HCOO, which ultimately reacted with nitrate-based intermediates to yield N2, CO2, and H2O. Full article
(This article belongs to the Special Issue Heterogeneous Catalysis for Sustainability and Carbon-Neutrality)
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16 pages, 4367 KiB  
Article
Non-Thermal Plasma-Assisted Synthesis of ZnO for Enhanced Photocatalytic Performance
by Harshini Mohan, Subash Mohandoss, Natarajan Balasubramaniyan and Sivachandiran Loganathan
Plasma 2025, 8(2), 25; https://doi.org/10.3390/plasma8020025 - 18 Jun 2025
Viewed by 475
Abstract
Non-thermal plasma (NTP)-assisted material synthesis and surface modification provide a promising approach in various applications, particularly in wastewater treatment. In this study, we reported the synthesis of photocatalytic zinc oxide (ZnO) from zinc hydroxide (Zn(OH)2) utilizing NTP discharge generated by dielectric [...] Read more.
Non-thermal plasma (NTP)-assisted material synthesis and surface modification provide a promising approach in various applications, particularly in wastewater treatment. In this study, we reported the synthesis of photocatalytic zinc oxide (ZnO) from zinc hydroxide (Zn(OH)2) utilizing NTP discharge generated by dielectric barrier discharge (DBD). The results demonstrated that the 40 min plasma treatment at 200 °C (ZnO-P) with a voltage of 20 kV significantly improved the material’s physicochemical properties compared to conventional calcination at 600 °C (ZnO-600). ZnO-P exhibited better crystallinity, a significantly reduced particle size of 41 nm, and a narrower band gap of 3.1 eV compared to ZnO-600. Photocatalytic performance was evaluated through crystal violet degradation, where ZnO-P achieved an 60% degradation rate after 90 min of UV exposure, whereas ZnO-600 exhibited only a 50% degradation rate under identical conditions. These findings underscore the effectiveness of NTP synthesis in enhancing the surface properties of ZnO, leading to superior photocatalytic performance. Full article
(This article belongs to the Special Issue Feature Papers in Plasma Sciences 2025)
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26 pages, 10223 KiB  
Article
Silver–Titania Nanocomposites for Photothermal Applications
by Leonardo Bottacin, Roberto Zambon, Francesca Tajoli, Veronica Zani, Roberto Pilot, Naida El Habra, Silvia Gross and Raffaella Signorini
Gels 2025, 11(6), 461; https://doi.org/10.3390/gels11060461 - 16 Jun 2025
Viewed by 417
Abstract
Local temperature measurement is crucial for understanding nanoscale thermal transport and developing nanodevices for biomedical, photonic, and optoelectronic applications. The rise of photothermal therapy for cancer treatment has increased the demand for high-resolution nanothermometric techniques capable of non-contact intracellular temperature measurement and modification. [...] Read more.
Local temperature measurement is crucial for understanding nanoscale thermal transport and developing nanodevices for biomedical, photonic, and optoelectronic applications. The rise of photothermal therapy for cancer treatment has increased the demand for high-resolution nanothermometric techniques capable of non-contact intracellular temperature measurement and modification. Raman spectroscopy meets this need: the ratio of anti-Stokes to Stokes Raman intensities for a specific vibrational mode correlates with local temperature through the Boltzmann distribution. The present study proposes a novel photothermal therapy agent designed to advance the current state of the art while adhering to green chemistry principles, thereby favoring low-temperature synthesis involving limited energy consumption. A key challenge in this field is to achieve close contact between plasmonic nanosystems, which act as nanoheaters, and local temperature sensors. This is achieved by employing silver nanoparticles as a heat release agent, coated with anatase-phase titanium dioxide, as a local temperature sensor. The proposed synthesis, which combines refluxing and subcritical solvothermal treatments, enables direct anatase formation, despite its metastability under standard conditions, thus eliminating the need for a calcination step. Structural characterization through SAED-HRTEM and Raman spectroscopy confirms the successful crystallization of the desired phase. Moreover, the nanothermometry measurements conducted at various wavelengths ultimately demonstrate both the effectiveness of these nanomaterials as thermometric probes, with a relative sensitivity of about 0.24 K−1%, and their capability as local heaters, with a release of a few tens of degrees. This work demonstrates a new synthetic strategy for these nanocomposites, which offers a promising pathway for the optimization of nanosystems in therapeutic applications. Full article
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12 pages, 3274 KiB  
Article
From Structure to Efficiency: Unveiling the Role of Calcination Temperature in Nb2O5-Based DSSCs
by Ronald Luiz Castiglioni Davi, Edson Araujo de Almeida, Ana Paula Peron, Everson do Prado Banczek, Osvaldo Valarini Junior and Gideã Taques Tractz
Processes 2025, 13(6), 1857; https://doi.org/10.3390/pr13061857 - 12 Jun 2025
Viewed by 399
Abstract
The development of dye-sensitized solar cells (DSSCs) has gained prominence as an economical alternative for photovoltaic energy conversion. This work investigates the synthesis of niobium pentoxide (Nb2O5) by the Pechini method, followed by calcination at different temperatures (500 °C, [...] Read more.
The development of dye-sensitized solar cells (DSSCs) has gained prominence as an economical alternative for photovoltaic energy conversion. This work investigates the synthesis of niobium pentoxide (Nb2O5) by the Pechini method, followed by calcination at different temperatures (500 °C, 600 °C and 700 °C) to evaluate its structural, morphological, and electrochemical properties as a photoanode material in DSSCs. SEM and XRD analyses revealed that calcination at 600 °C produced a material with optimized particle size (642.17 ± 37 nm) and adequate crystalline structure, favoring dye adsorption and electronic transport. Electrochemical characterization, including open-circuit potential and impedance spectroscopy, indicated that the sample at 600 °C presented superior photovoltaic performance, achieving a power conversion efficiency of 1.39% and electron lifetime equal to 0.159 s. These findings suggest that Nb2O5, under controlled calcination conditions, may act as a promising alternative to TiO2 substitution in DSSC applications. Full article
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23 pages, 6740 KiB  
Article
Stabilization of Clay Soils Using a Lime Derived from Seashell
by Luis Carlos Suárez López, Juan Carlos López Ramos, Yamid E. Nuñez de la Rosa, Giovani Jordi Bruschi and Jair de Jesús Arrieta Baldovino
Materials 2025, 18(12), 2723; https://doi.org/10.3390/ma18122723 - 10 Jun 2025
Viewed by 491
Abstract
The valorization of mollusk shell waste offers a promising alternative to conventional binders in soil stabilization, contributing to circular economy strategies and improved solid waste management. This study aimed to evaluate the mechanical and microstructural behavior of clayey soil stabilized with Waste Seashell [...] Read more.
The valorization of mollusk shell waste offers a promising alternative to conventional binders in soil stabilization, contributing to circular economy strategies and improved solid waste management. This study aimed to evaluate the mechanical and microstructural behavior of clayey soil stabilized with Waste Seashell Lime (WSL), a binder produced by calcining crushed snail and mussel shells at different temperatures (700–900 °C) and durations (2–4 h). A recommended calcination condition (800 °C for 2 h) was selected based on thermogravimetric analysis (TGA), scanning electron microscopy (SEM), and energy dispersive X-ray spectroscopy (EDX) results. WSL was incorporated at 3%, 7%, and 11% by dry soil weight and activated using NaOH at molarities ranging from 0.5 to 2.0 mol/L. A total of 122 specimens were prepared and tested for unconfined compressive strength (UCS) after 7 and 28 days. The highest UCS (4605 kPa) was recorded for the mix with 11% WSL and 1.0 mol/L NaOH at 28 days. At lower contents (3% and 7%), WSL-treated soils outperformed those stabilized with Type III Portland cement (Type III PC) under the same curing conditions. SEM-EDS analysis revealed the formation of cementitious phases, such as C–S–H and C–A–S–H, and factorial ANOVA confirmed the statistical significance of the WSL content, curing time, and alkali concentration. These results confirm the research hypothesis and demonstrate that alkali-activated WSL, derived from marine shell waste, can serve as a technically viable binder while supporting circular economy principles and waste reuse practices. Full article
(This article belongs to the Section Construction and Building Materials)
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14 pages, 2109 KiB  
Article
XGBoost-Based Modeling of Electrocaloric Property: A Bayesian Optimization in BCZT Electroceramics
by Mustafa Cagri Bayir and Ebru Mensur
Materials 2025, 18(12), 2682; https://doi.org/10.3390/ma18122682 - 6 Jun 2025
Viewed by 445
Abstract
Electrocaloric materials, which exhibit adiabatic temperature change under an applied electric field, are promising for solid-state cooling technologies. In this study, the electrocaloric response of lead-free BaxCa1−xZryTi1−yO3 (BCZT) ceramics was modeled to investigate the [...] Read more.
Electrocaloric materials, which exhibit adiabatic temperature change under an applied electric field, are promising for solid-state cooling technologies. In this study, the electrocaloric response of lead-free BaxCa1−xZryTi1−yO3 (BCZT) ceramics was modeled to investigate the effects of composition, processing, and measurement conditions on performance. A high-accuracy XGBoost regression model (R2 = 0.99, MAE = 0.02 °C) was developed using a dataset of 2188 literature-derived data points to predict and design the electrocaloric response of BCZT ceramics. The feature space incorporated compositional ratios, processing parameters, measurement settings, and atomic-level Magpie descriptors, along with Curie temperature to account for phase-transition behavior. Feature importance analysis revealed that electric field, measurement temperature, and proximity to the Curie point are the most critical factors influencing ΔTEC. Bayesian optimization was applied to navigate the design space and identify performance maxima under unconstrained and realistic constraints, offering valuable insights into the nonlinear interactions governing electrocaloric performance. Under room temperature and moderate-field conditions (24 °C, 40 kV/cm), the optimized ΔTEC achieved a value of 1.03 °C for Ba0.85Ca0.15Zr0.40Ti0.60, to be processed at 1090 °C for 3 h during calcination, 1300 °C for 2 h during sintering. By integrating experimental insight with machine learning and optimization, this study offers a refined, interpretable framework for accelerating the design of high-performance electrocaloric ceramics while reducing the experimental workload. Full article
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16 pages, 5202 KiB  
Article
Active Sites in Low-Loaded Copper-Exchanged Mordenite: Spectroscopic and Stability Study for Methane Oxidation Using Mild Conditions
by Rodrigo Mojica, Marlene González-Montiel, Daniel Ramírez-Rosales, Paula M. Crespo-Barrera and Amado Enrique Navarro-Frómeta
Processes 2025, 13(6), 1795; https://doi.org/10.3390/pr13061795 - 5 Jun 2025
Viewed by 427
Abstract
Low-loaded copper-exchanged mordenite samples (3 wt.% of copper) were prepared by a solid-state milling method using controlled conditions. The milled samples were then submitted to a calcination process where trimeric copper active species were formed, according to XPS, EPR, IR, and UV–vis recorded [...] Read more.
Low-loaded copper-exchanged mordenite samples (3 wt.% of copper) were prepared by a solid-state milling method using controlled conditions. The milled samples were then submitted to a calcination process where trimeric copper active species were formed, according to XPS, EPR, IR, and UV–vis recorded spectra. To verify the interaction of the active site with methane at mild conditions, a test experimental design was developed in a batch reactor configuration using mild two-step conditions: (1) activation temperature at 400 °C in an air atmosphere, and (2) isothermal conversion process at 200 °C with 6 bar methane. The analyzed samples were active in methanol conversion in batch conditions, nonetheless less efficient than the usually reported copper mono μ-oxo sites using harder experimental conditions. The herein reported copper active sites are as follows: a trinuclear copper active cluster [Cu3(μ-O)3]2+ and a possible intermediate during methane contact detected as bis(μ-oxo) dicopper species were identified and studied on each reaction step. This study revealed that trinuclear copper active sites can be obtained through grinding. Nonetheless, they stabilize after a calcination stage in an air atmosphere. Their stability is then maintained during the whole cyclic experimental test, suggesting their potential use for multicyclic processes. Full article
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15 pages, 3628 KiB  
Article
Nitrogen-Doped Biochar Aerogel as Efficient Peroxymonosulfate Activator for Organic Pollutant Removal
by Lingshuai Kong, Mingshuo Zhu and Jinhua Zhan
Nanomaterials 2025, 15(11), 865; https://doi.org/10.3390/nano15110865 - 4 Jun 2025
Viewed by 447
Abstract
Rapid industrialization has escalated environmental pollution caused by organic compounds, posing critical challenges for wastewater treatment. Advanced oxidation processes based on peroxymonosulfate (PMS) suffer from metal leaching and catalyst recycling challenges. To address these limitations, this study developed a nitrogen-doped biochar aerogel (NBA) [...] Read more.
Rapid industrialization has escalated environmental pollution caused by organic compounds, posing critical challenges for wastewater treatment. Advanced oxidation processes based on peroxymonosulfate (PMS) suffer from metal leaching and catalyst recycling challenges. To address these limitations, this study developed a nitrogen-doped biochar aerogel (NBA) derived from poplar wood powder as an eco-friendly and easily recoverable PMS activator. The NBA catalyst, optimized by tuning the calcination temperature to achieve a specific surface area of 297.5 m2 g−1, achieved 97% bisphenol A (BPA) removal within 60 min with a catalyst dosage of 0.3 g/L and 1.0 mM PMS under mild conditions. The material exhibited broad pH adaptability (pH 3.5–9), recyclability (>94% efficiency after thermal treatment), and versatility in degrading seven pollutants (BPA, phenol, 4-chlorophenol, 2,4-dichlorophenol, 2,4,6-trichlorophenol, rhodamine 6G, and levofloxacin) through synergistic radical (•OH, SO4•−, O2•−) and non-radical (1O2) pathways. X-ray photoelectron spectroscopy (XPS) analyses revealed that nitrogen doping enhanced PMS activation by optimizing electronic structures. This study highlights the potential of waste biomass-derived carbon aerogels as eco-friendly, efficient, and reusable catalysts for advanced oxidation processes in wastewater treatment. Full article
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